REMARK Name = BDB041174 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.887 0.746 -0.520 0.00 0.00 +0.169 A ATOM 2 N LIG 1 -2.596 0.448 -0.263 0.00 0.00 -0.209 NA ATOM 3 C LIG 1 -1.658 1.255 -0.784 0.00 0.00 +0.165 A ATOM 4 C LIG 1 -2.003 2.378 -1.527 0.00 0.00 +0.184 A ATOM 5 C LIG 1 -3.343 2.580 -1.766 0.00 0.00 +0.162 A ATOM 6 N LIG 1 -4.306 1.778 -1.278 0.00 0.00 -0.232 NA ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -5.127 -0.271 1.381 0.00 0.00 +0.229 A ATOM 8 C LIG 1 -4.898 -0.145 0.018 0.00 0.00 +0.102 A ATOM 9 C LIG 1 -5.706 -0.937 -0.798 0.00 0.00 +0.062 A ATOM 10 N LIG 1 -6.653 -1.761 -0.275 0.00 0.00 -0.239 NA ATOM 11 C LIG 1 -6.777 -1.792 1.057 0.00 0.00 +0.225 A ATOM 12 N LIG 1 -6.054 -1.085 1.926 0.00 0.00 -0.201 NA BRANCH 9 13 ATOM 13 C LIG 1 -5.577 -0.928 -2.313 0.00 0.00 +0.039 C ATOM 14 C LIG 1 -4.358 -1.535 -2.972 0.00 0.00 +0.010 C ATOM 15 C LIG 1 -5.685 -2.218 -3.094 0.00 0.00 +0.010 C ENDBRANCH 9 13 BRANCH 7 17 ATOM 16 C LIG 1 -4.645 0.304 3.613 0.00 0.00 +0.279 C ATOM 17 O LIG 1 -4.368 0.515 2.233 0.00 0.00 -0.479 OA ENDBRANCH 7 17 ENDBRANCH 1 8 BRANCH 3 18 ATOM 18 N LIG 1 -0.292 1.004 -0.538 0.00 0.00 -0.322 N ATOM 19 H LIG 1 0.211 1.032 -1.425 0.00 0.00 +0.148 HD BRANCH 18 20 ATOM 20 C LIG 1 -0.029 -0.246 0.169 0.00 0.00 +0.138 C BRANCH 20 21 ATOM 21 C LIG 1 1.467 -0.408 0.310 0.00 0.00 -0.030 A ATOM 22 C LIG 1 2.176 0.341 1.257 0.00 0.00 +0.007 A ATOM 23 C LIG 1 3.566 0.215 1.385 0.00 0.00 +0.028 A ATOM 24 C LIG 1 4.279 -0.657 0.555 0.00 0.00 +0.066 A ATOM 25 C LIG 1 3.561 -1.414 -0.390 0.00 0.00 +0.028 A ATOM 26 C LIG 1 2.174 -1.285 -0.516 0.00 0.00 +0.007 A BRANCH 24 27 ATOM 27 N LIG 1 5.699 -0.830 0.638 0.00 0.00 -0.236 N ATOM 28 C LIG 1 6.678 -0.107 1.316 0.00 0.00 +0.042 A ATOM 29 C LIG 1 6.492 1.162 2.062 0.00 0.00 +0.066 C ATOM 30 C LIG 1 7.866 -0.782 1.119 0.00 0.00 +0.057 A ATOM 31 C LIG 1 7.567 -1.864 0.267 0.00 0.00 +0.166 A ATOM 32 N LIG 1 6.263 -1.866 -0.048 0.00 0.00 -0.162 NA BRANCH 31 33 ATOM 33 C LIG 1 8.535 -2.888 -0.264 0.00 0.00 +0.436 C ATOM 34 F LIG 1 9.802 -2.663 0.185 0.00 0.00 -0.164 F ATOM 35 F LIG 1 8.214 -4.153 0.117 0.00 0.00 -0.164 F ATOM 36 F LIG 1 8.605 -2.884 -1.621 0.00 0.00 -0.164 F ENDBRANCH 31 33 ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 3 18 BRANCH 4 37 ATOM 37 O LIG 1 -1.075 3.227 -2.056 0.00 0.00 -0.429 OA BRANCH 37 38 ATOM 38 C LIG 1 -0.579 4.087 -1.035 0.00 0.00 +0.541 C ATOM 39 F LIG 1 0.423 4.819 -1.586 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -1.559 4.967 -0.705 0.00 0.00 -0.166 F ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 10